2664-64-4 (丁酰胺,N,N’-[二硫代双[2,1-乙二酰氨基(3-氧代-3,1-丙二基)]]双[2-羟基-3,3-二甲基-4-(膦酰氧基)-(9CI),Butanamide,N,N'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)-(9CI))

CAS号:
2664-64-4
中文名称:
丁酰胺,N,N’-[二硫代双[2,1-乙二酰氨基(3-氧代-3,1-丙二基)]]双[2-羟基-3,3-二甲基-4-(膦酰氧基)-(9CI)
英文名称:
Butanamide,N,N'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)-(9CI)
分子式:
C22H44N4O14P2S2
分子量:
714.680685997009

丁酰胺,N,N’-[二硫代双[2,1-乙二酰氨基(3-氧代-3,1-丙二基)]]双[2-羟基-3,3-二甲基-4-(膦酰氧基)-(9CI)(2664-64-4)名称与标识符

名称

英文别名:
Butanamide,N,N'-[dithiobis[2,1-ethanediylimino(3-oxo-3,1-propanediyl)]]bis[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)-(9CI);[3-hydroxy-4-[[3-[2-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate;2664-64-4;N,N'-{Disulfanediylbis[(ethane-2,1-diyl)azanylylidene(3-hydroxyprop-1-yl-3-ylidene)]}bis[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanimidic acid];N,N'-(Dithiobis(2,1-ethanediylimino(3-oxo-3,1-propanediyl))) bis(2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamide);Pantethine 4',4''-diphosphate;DTXSID30949473;

标识符

InChIKey:
MQADSHRZGLDQRM-UHFFFAOYSA-N
Inchi:
1S/C22H44N4O14P2S2/c1-21(2,13-39-41(33,34)35)17(29)19(31)25-7-5-15(27)23-9-11-43-44-12-10-24-16(28)6-8-26-20(32)18(30)22(3,4)14-40-42(36,37)38/h17-18,29-30H,5-14H2,1-4H3,(H,23,27)(H,24,28)(H,25,31)(H,26,32)(H2,33,34,35)(H2,36,37,38)
SMILES:
S(CCNC(CCNC(C(C(C)(C)COP(=O)(O)O)O)=O)=O)SCCNC(CCNC(C(C(C)(C)COP(=O)(O)O)O)=O)=O

丁酰胺,N,N’-[二硫代双[2,1-乙二酰氨基(3-氧代-3,1-丙二基)]]双[2-羟基-3,3-二甲基-4-(膦酰氧基)-(9CI)(2664-64-4)物化性质

计算特性

  • 精确分子量 : 714.17706843g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 16
  • 可旋转化学键数量 : 23
  • 同位素质量 : 714.17706843g/mol
  • 重原子数量 : 44
  • 复杂度 : 960
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 2
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -4.4
  • 拓扑分子极性表面积 : 341Ų